GENERAL INFO

Title: 000178015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -970.226189544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2085 -1.9726 2.7656 4.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0301 -86.5834 -95.5697 -8.7050 0.3450 -2.1816

JOB |

Energies

Energy Value Units
SCF Done: -970.226126928 Eh
Zero-point correction 0.203740 Eh
Thermal correction to Energy 0.217278 Eh
Thermal correction to Enthalpy 0.218223 Eh
Thermal correction to Gibbs Free Energy 0.161820 Eh
Sum of electronic and zero-point Energies -970.022387 Eh
Sum of electronic and thermal Energies -970.008849 Eh
Sum of electronic and thermal Enthalpies -970.007904 Eh
Sum of electronic and thermal Free Energies -970.064307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3375 0.0745 -3.3084 4.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6357 -92.2787 -92.0548 7.5523 -5.3831 -4.5135

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